4-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 863595
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(ncc(c1CC)C)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCc1nc(NCc2cccnc2Oc2ccc(nc2)C)ncc1C
• InChI: InChI=1S/C19H21N5O/c1-4-17-13(2)10-22-19(24-17)23-11-15-6-5-9-20-18(15)25-16-8-7-14(3)21-12-16/h5-10,12H,4,11H2,1-3H3,(H,22,23,24)
• InChIKey: QHQIVWAQDLMNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.183769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9126842
• LogD (pH = 7.4): 3.0596642
• Log P: 3.06187
• 摩尔折射率: 98.5663 cm^3
• 极化性: 36.77789 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6